1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 556256
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(ncc(CN2CCC(CN3CCCC3)(CC2)O)cn1)NCc1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(nc1)NCc1ccccc1)CN1CCCC1
• InChI: InChI=1S/C22H31N5O/c28-22(18-27-10-4-5-11-27)8-12-26(13-9-22)17-20-15-24-21(25-16-20)23-14-19-6-2-1-3-7-19/h1-3,6-7,15-16,28H,4-5,8-14,17-18H2,(H,23,24,25)
• InChIKey: BZXHQZAGQDNKKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-{[2-(benzylamino)pyrimidin-5-yl]methyl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.152039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5917952
• LogD (pH = 7.4): -1.2352792
• Log P: 1.5334398
• 摩尔折射率: 115.1914 cm^3
• 极化性: 43.586155 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.52
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 7